(3S,4R)-4-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid (1047651-77-3)

The (3S,4R)-4-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid, with the CAS registry number 1047651-77-3, is also known as Trans-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid. This chemical's molecular formula is C₁₁H₁₂FNO₂ and molecular weight is 209.22. What's more, both its IUPAC name and systematic name are the same which is called (3S,4R)-4-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid.

Physical properties about (3S,4R)-4-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid are: (1) ACD/LogP: 1.17; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.33; (4) ACD/LogD (pH 7.4): -1.33; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 29.54 Å²; (13) Index of Refraction: 1.545; (14) Molar Refractivity: 52.34 cm³; (15) Molar Volume: 165.3 cm³; (16) Surface Tension: 44.9 dyne/cm; (17) Density: 1.264 g/cm³; (18) Flash Point: 177.4 °C; (19) Enthalpy of Vaporization: 65.05 kJ/mol; (20) Boiling Point: 369.8 °C at 760 mmHg; (21) Vapour Pressure: 4.03E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@H]2[C@H](c1ccc(F)cc1)CNC2
(2) InChI: InChI=1/C11H12FNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1
(3) InChIKey: YXKAESVIGMPPNB-VHSXEESVBO